USER MOD reduce.3.24.130724 H: found=0, std=0, add=348, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 349 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 4 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 5 GLN :FLIP amide:sc= -0.637 F(o=-2.5,f=-0.64) USER MOD Single : A 8 TYR OH : rot 180:sc= 0 USER MOD Single : A 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 GLN :FLIP amide:sc= -1.91! F(o=-2.8,f=-1.9!) USER MOD Single : A 14 SER OG : rot 180:sc= 0 USER MOD Single : A 17 ASN : amide:sc= -3.61! C(o=-3.6!,f=-5.2!) USER MOD Single : A 24 LYS NZ :NH3+ 175:sc= -0.146 (180deg=-0.199) USER MOD Single : A 25 THR OG1 : rot 180:sc= 0 USER MOD Single : A 29 LYS NZ :NH3+ 151:sc=-0.00569 (180deg=-0.287) USER MOD Single : A 35 SER OG : rot 180:sc= 0 USER MOD Single : A 36 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 37 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 50 N LYS A 4 -22.257 -3.147 6.150 1.00 0.00 N ATOM 51 CA LYS A 4 -21.468 -4.365 5.973 1.00 0.00 C ATOM 52 C LYS A 4 -20.845 -4.444 4.585 1.00 0.00 C ATOM 53 O LYS A 4 -19.791 -5.049 4.418 1.00 0.00 O ATOM 54 CB LYS A 4 -22.330 -5.596 6.242 1.00 0.00 C ATOM 55 CG LYS A 4 -21.537 -6.807 6.706 1.00 0.00 C ATOM 56 CD LYS A 4 -22.351 -7.680 7.649 1.00 0.00 C ATOM 57 CE LYS A 4 -21.521 -8.145 8.837 1.00 0.00 C ATOM 58 NZ LYS A 4 -21.512 -9.629 8.958 1.00 0.00 N ATOM 0 HA LYS A 4 -20.651 -4.336 6.694 1.00 0.00 H new ATOM 0 HB2 LYS A 4 -23.075 -5.349 6.998 1.00 0.00 H new ATOM 0 HB3 LYS A 4 -22.873 -5.855 5.333 1.00 0.00 H new ATOM 0 HG2 LYS A 4 -21.228 -7.394 5.841 1.00 0.00 H new ATOM 0 HG3 LYS A 4 -20.628 -6.477 7.208 1.00 0.00 H new ATOM 0 HD2 LYS A 4 -23.217 -7.123 8.005 1.00 0.00 H new ATOM 0 HD3 LYS A 4 -22.730 -8.547 7.108 1.00 0.00 H new ATOM 0 HE2 LYS A 4 -20.499 -7.783 8.730 1.00 0.00 H new ATOM 0 HE3 LYS A 4 -21.920 -7.708 9.752 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 -20.937 -9.907 9.778 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 -22.485 -9.973 9.085 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 -21.108 -10.045 8.095 1.00 0.00 H new ATOM 72 N GLN A 5 -21.479 -3.824 3.593 1.00 0.00 N ATOM 73 CA GLN A 5 -20.951 -3.829 2.242 1.00 0.00 C ATOM 74 C GLN A 5 -20.118 -2.576 2.026 1.00 0.00 C ATOM 75 O GLN A 5 -19.152 -2.575 1.265 1.00 0.00 O ATOM 76 CB GLN A 5 -22.111 -3.945 1.237 1.00 0.00 C ATOM 77 CG GLN A 5 -22.217 -2.809 0.224 1.00 0.00 C ATOM 78 CD GLN A 5 -21.379 -2.988 -1.007 1.00 0.00 C ATOM 79 OE1 GLN A 5 -20.214 -3.562 -0.856 1.00 0.00 O flip ATOM 80 NE2 GLN A 5 -21.786 -2.604 -2.103 1.00 0.00 N flip ATOM 0 H GLN A 5 -22.356 -3.315 3.704 1.00 0.00 H new ATOM 0 HA GLN A 5 -20.300 -4.689 2.086 1.00 0.00 H new ATOM 0 HB2 GLN A 5 -22.006 -4.884 0.694 1.00 0.00 H new ATOM 0 HB3 GLN A 5 -23.047 -4.001 1.793 1.00 0.00 H new ATOM 0 HG2 GLN A 5 -23.260 -2.703 -0.075 1.00 0.00 H new ATOM 0 HG3 GLN A 5 -21.929 -1.878 0.711 1.00 0.00 H new ATOM 0 HE21 GLN A 5 -22.701 -2.160 -2.180 1.00 0.00 H new ATOM 0 HE22 GLN A 5 -21.208 -2.729 -2.934 1.00 0.00 H new ATOM 89 N ILE A 6 -20.476 -1.528 2.749 1.00 0.00 N ATOM 90 CA ILE A 6 -19.762 -0.281 2.695 1.00 0.00 C ATOM 91 C ILE A 6 -18.623 -0.313 3.705 1.00 0.00 C ATOM 92 O ILE A 6 -17.599 0.345 3.532 1.00 0.00 O ATOM 93 CB ILE A 6 -20.665 0.932 2.974 1.00 0.00 C ATOM 94 CG1 ILE A 6 -21.736 0.650 4.038 1.00 0.00 C ATOM 95 CG2 ILE A 6 -21.305 1.380 1.682 1.00 0.00 C ATOM 96 CD1 ILE A 6 -21.173 0.190 5.365 1.00 0.00 C ATOM 0 H ILE A 6 -21.271 -1.526 3.388 1.00 0.00 H new ATOM 0 HA ILE A 6 -19.376 -0.167 1.682 1.00 0.00 H new ATOM 0 HB ILE A 6 -20.037 1.726 3.379 1.00 0.00 H new ATOM 0 HG12 ILE A 6 -22.324 1.554 4.197 1.00 0.00 H new ATOM 0 HG13 ILE A 6 -22.419 -0.111 3.660 1.00 0.00 H new ATOM 0 HG21 ILE A 6 -21.947 2.240 1.873 1.00 0.00 H new ATOM 0 HG22 ILE A 6 -20.529 1.658 0.969 1.00 0.00 H new ATOM 0 HG23 ILE A 6 -21.902 0.566 1.270 1.00 0.00 H new ATOM 0 HD11 ILE A 6 -21.990 0.011 6.064 1.00 0.00 H new ATOM 0 HD12 ILE A 6 -20.610 -0.732 5.221 1.00 0.00 H new ATOM 0 HD13 ILE A 6 -20.513 0.959 5.767 1.00 0.00 H new ATOM 108 N VAL A 7 -18.808 -1.130 4.745 1.00 0.00 N ATOM 109 CA VAL A 7 -17.816 -1.317 5.776 1.00 0.00 C ATOM 110 C VAL A 7 -16.732 -2.203 5.209 1.00 0.00 C ATOM 111 O VAL A 7 -15.548 -1.961 5.389 1.00 0.00 O ATOM 112 CB VAL A 7 -18.446 -1.960 7.028 1.00 0.00 C ATOM 113 CG1 VAL A 7 -18.415 -3.480 6.961 1.00 0.00 C ATOM 114 CG2 VAL A 7 -17.746 -1.458 8.262 1.00 0.00 C ATOM 0 H VAL A 7 -19.657 -1.677 4.885 1.00 0.00 H new ATOM 0 HA VAL A 7 -17.400 -0.357 6.081 1.00 0.00 H new ATOM 0 HB VAL A 7 -19.495 -1.669 7.070 1.00 0.00 H new ATOM 0 HG11 VAL A 7 -18.868 -3.893 7.862 1.00 0.00 H new ATOM 0 HG12 VAL A 7 -18.972 -3.817 6.087 1.00 0.00 H new ATOM 0 HG13 VAL A 7 -17.382 -3.820 6.886 1.00 0.00 H new ATOM 0 HG21 VAL A 7 -18.193 -1.914 9.145 1.00 0.00 H new ATOM 0 HG22 VAL A 7 -16.689 -1.721 8.213 1.00 0.00 H new ATOM 0 HG23 VAL A 7 -17.847 -0.374 8.322 1.00 0.00 H new ATOM 124 N TYR A 8 -17.184 -3.193 4.453 1.00 0.00 N ATOM 125 CA TYR A 8 -16.311 -4.114 3.751 1.00 0.00 C ATOM 126 C TYR A 8 -15.456 -3.302 2.818 1.00 0.00 C ATOM 127 O TYR A 8 -14.235 -3.422 2.782 1.00 0.00 O ATOM 128 CB TYR A 8 -17.130 -5.087 2.927 1.00 0.00 C ATOM 129 CG TYR A 8 -16.658 -6.484 3.111 1.00 0.00 C ATOM 130 CD1 TYR A 8 -16.402 -6.956 4.376 1.00 0.00 C ATOM 131 CD2 TYR A 8 -16.426 -7.316 2.036 1.00 0.00 C ATOM 132 CE1 TYR A 8 -15.936 -8.201 4.579 1.00 0.00 C ATOM 133 CE2 TYR A 8 -15.952 -8.580 2.222 1.00 0.00 C ATOM 134 CZ TYR A 8 -15.701 -9.033 3.502 1.00 0.00 C ATOM 135 OH TYR A 8 -15.222 -10.307 3.704 1.00 0.00 O ATOM 0 H TYR A 8 -18.177 -3.379 4.310 1.00 0.00 H new ATOM 0 HA TYR A 8 -15.708 -4.674 4.466 1.00 0.00 H new ATOM 0 HB2 TYR A 8 -18.179 -5.015 3.213 1.00 0.00 H new ATOM 0 HB3 TYR A 8 -17.068 -4.816 1.873 1.00 0.00 H new ATOM 0 HD1 TYR A 8 -16.579 -6.313 5.226 1.00 0.00 H new ATOM 0 HD2 TYR A 8 -16.622 -6.962 1.035 1.00 0.00 H new ATOM 0 HE1 TYR A 8 -15.746 -8.550 5.583 1.00 0.00 H new ATOM 0 HE2 TYR A 8 -15.774 -9.224 1.373 1.00 0.00 H new ATOM 0 HH TYR A 8 -15.114 -10.757 2.840 1.00 0.00 H new ATOM 145 N TRP A 9 -16.144 -2.426 2.094 1.00 0.00 N ATOM 146 CA TRP A 9 -15.501 -1.518 1.173 1.00 0.00 C ATOM 147 C TRP A 9 -14.536 -0.678 1.951 1.00 0.00 C ATOM 148 O TRP A 9 -13.318 -0.716 1.778 1.00 0.00 O ATOM 149 CB TRP A 9 -16.548 -0.592 0.573 1.00 0.00 C ATOM 150 CG TRP A 9 -16.883 -0.922 -0.803 1.00 0.00 C ATOM 151 CD1 TRP A 9 -18.036 -1.410 -1.271 1.00 0.00 C ATOM 152 CD2 TRP A 9 -16.027 -0.768 -1.887 1.00 0.00 C ATOM 153 NE1 TRP A 9 -17.934 -1.577 -2.634 1.00 0.00 N ATOM 154 CE2 TRP A 9 -16.701 -1.184 -3.026 1.00 0.00 C ATOM 155 CE3 TRP A 9 -14.747 -0.312 -1.977 1.00 0.00 C ATOM 156 CZ2 TRP A 9 -16.123 -1.157 -4.275 1.00 0.00 C ATOM 157 CZ3 TRP A 9 -14.153 -0.276 -3.213 1.00 0.00 C ATOM 158 CH2 TRP A 9 -14.852 -0.702 -4.356 1.00 0.00 C ATOM 0 H TRP A 9 -17.159 -2.331 2.134 1.00 0.00 H new ATOM 0 HA TRP A 9 -14.996 -2.077 0.385 1.00 0.00 H new ATOM 0 HB2 TRP A 9 -17.452 -0.634 1.180 1.00 0.00 H new ATOM 0 HB3 TRP A 9 -16.183 0.434 0.615 1.00 0.00 H new ATOM 0 HD1 TRP A 9 -18.908 -1.637 -0.676 1.00 0.00 H new ATOM 0 HE1 TRP A 9 -18.666 -1.937 -3.246 1.00 0.00 H new ATOM 0 HE3 TRP A 9 -14.213 0.013 -1.097 1.00 0.00 H new ATOM 0 HZ2 TRP A 9 -16.661 -1.485 -5.152 1.00 0.00 H new ATOM 0 HZ3 TRP A 9 -13.139 0.083 -3.309 1.00 0.00 H new ATOM 0 HH2 TRP A 9 -14.364 -0.665 -5.319 1.00 0.00 H new ATOM 169 N LYS A 10 -15.152 0.071 2.829 1.00 0.00 N ATOM 170 CA LYS A 10 -14.463 0.972 3.725 1.00 0.00 C ATOM 171 C LYS A 10 -13.292 0.279 4.407 1.00 0.00 C ATOM 172 O LYS A 10 -12.185 0.803 4.434 1.00 0.00 O ATOM 173 CB LYS A 10 -15.456 1.489 4.767 1.00 0.00 C ATOM 174 CG LYS A 10 -14.807 2.213 5.926 1.00 0.00 C ATOM 175 CD LYS A 10 -15.369 1.751 7.261 1.00 0.00 C ATOM 176 CE LYS A 10 -14.351 1.911 8.380 1.00 0.00 C ATOM 177 NZ LYS A 10 -14.347 0.738 9.298 1.00 0.00 N ATOM 0 H LYS A 10 -16.165 0.074 2.946 1.00 0.00 H new ATOM 0 HA LYS A 10 -14.061 1.807 3.151 1.00 0.00 H new ATOM 0 HB2 LYS A 10 -16.161 2.162 4.280 1.00 0.00 H new ATOM 0 HB3 LYS A 10 -16.033 0.649 5.153 1.00 0.00 H new ATOM 0 HG2 LYS A 10 -13.731 2.042 5.905 1.00 0.00 H new ATOM 0 HG3 LYS A 10 -14.962 3.286 5.818 1.00 0.00 H new ATOM 0 HD2 LYS A 10 -16.265 2.325 7.498 1.00 0.00 H new ATOM 0 HD3 LYS A 10 -15.670 0.706 7.188 1.00 0.00 H new ATOM 0 HE2 LYS A 10 -13.357 2.040 7.951 1.00 0.00 H new ATOM 0 HE3 LYS A 10 -14.573 2.815 8.947 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 -13.640 0.885 10.047 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 -15.288 0.630 9.727 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 -14.110 -0.121 8.762 1.00 0.00 H new ATOM 191 N GLN A 11 -13.538 -0.903 4.949 1.00 0.00 N ATOM 192 CA GLN A 11 -12.490 -1.648 5.631 1.00 0.00 C ATOM 193 C GLN A 11 -11.534 -2.291 4.637 1.00 0.00 C ATOM 194 O GLN A 11 -10.626 -3.030 5.012 1.00 0.00 O ATOM 195 CB GLN A 11 -13.097 -2.700 6.556 1.00 0.00 C ATOM 196 CG GLN A 11 -13.609 -3.928 5.822 1.00 0.00 C ATOM 197 CD GLN A 11 -14.082 -5.048 6.746 1.00 0.00 C ATOM 198 OE1 GLN A 11 -13.876 -4.915 8.064 1.00 0.00 O flip ATOM 199 NE2 GLN A 11 -14.626 -6.047 6.272 1.00 0.00 N flip ATOM 0 H GLN A 11 -14.447 -1.365 4.931 1.00 0.00 H new ATOM 0 HA GLN A 11 -11.917 -0.945 6.236 1.00 0.00 H new ATOM 0 HB2 GLN A 11 -12.347 -3.008 7.285 1.00 0.00 H new ATOM 0 HB3 GLN A 11 -13.918 -2.251 7.114 1.00 0.00 H new ATOM 0 HG2 GLN A 11 -14.433 -3.634 5.172 1.00 0.00 H new ATOM 0 HG3 GLN A 11 -12.817 -4.311 5.178 1.00 0.00 H new ATOM 0 HE21 GLN A 11 -14.769 -6.120 5.265 1.00 0.00 H new ATOM 0 HE22 GLN A 11 -14.933 -6.801 6.887 1.00 0.00 H new ATOM 208 N TRP A 12 -11.744 -1.999 3.376 1.00 0.00 N ATOM 209 CA TRP A 12 -10.899 -2.514 2.320 1.00 0.00 C ATOM 210 C TRP A 12 -10.066 -1.397 1.712 1.00 0.00 C ATOM 211 O TRP A 12 -8.910 -1.608 1.387 1.00 0.00 O ATOM 212 CB TRP A 12 -11.751 -3.186 1.257 1.00 0.00 C ATOM 213 CG TRP A 12 -10.959 -4.032 0.378 1.00 0.00 C ATOM 214 CD1 TRP A 12 -10.870 -5.365 0.393 1.00 0.00 C ATOM 215 CD2 TRP A 12 -10.120 -3.571 -0.631 1.00 0.00 C ATOM 216 NE1 TRP A 12 -9.985 -5.777 -0.559 1.00 0.00 N ATOM 217 CE2 TRP A 12 -9.514 -4.677 -1.215 1.00 0.00 C ATOM 218 CE3 TRP A 12 -9.842 -2.310 -1.076 1.00 0.00 C ATOM 219 CZ2 TRP A 12 -8.614 -4.560 -2.253 1.00 0.00 C ATOM 220 CZ3 TRP A 12 -8.945 -2.159 -2.117 1.00 0.00 C ATOM 221 CH2 TRP A 12 -8.333 -3.295 -2.704 1.00 0.00 C ATOM 0 H TRP A 12 -12.503 -1.400 3.051 1.00 0.00 H new ATOM 0 HA TRP A 12 -10.218 -3.253 2.742 1.00 0.00 H new ATOM 0 HB2 TRP A 12 -12.524 -3.786 1.738 1.00 0.00 H new ATOM 0 HB3 TRP A 12 -12.260 -2.425 0.666 1.00 0.00 H new ATOM 0 HD1 TRP A 12 -11.416 -6.017 1.058 1.00 0.00 H new ATOM 0 HE1 TRP A 12 -9.720 -6.744 -0.749 1.00 0.00 H new ATOM 0 HE3 TRP A 12 -10.313 -1.449 -0.624 1.00 0.00 H new ATOM 0 HZ2 TRP A 12 -8.149 -5.429 -2.693 1.00 0.00 H new ATOM 0 HZ3 TRP A 12 -8.709 -1.171 -2.485 1.00 0.00 H new ATOM 0 HH2 TRP A 12 -7.636 -3.163 -3.518 1.00 0.00 H new ATOM 232 N LEU A 13 -10.640 -0.207 1.573 1.00 0.00 N ATOM 233 CA LEU A 13 -9.906 0.918 1.011 1.00 0.00 C ATOM 234 C LEU A 13 -9.328 1.786 2.113 1.00 0.00 C ATOM 235 O LEU A 13 -8.471 2.626 1.861 1.00 0.00 O ATOM 236 CB LEU A 13 -10.808 1.735 0.067 1.00 0.00 C ATOM 237 CG LEU A 13 -11.467 2.992 0.657 1.00 0.00 C ATOM 238 CD1 LEU A 13 -12.084 2.708 2.019 1.00 0.00 C ATOM 239 CD2 LEU A 13 -10.462 4.131 0.749 1.00 0.00 C ATOM 0 H LEU A 13 -11.602 0.002 1.839 1.00 0.00 H new ATOM 0 HA LEU A 13 -9.073 0.530 0.424 1.00 0.00 H new ATOM 0 HB2 LEU A 13 -10.213 2.036 -0.796 1.00 0.00 H new ATOM 0 HB3 LEU A 13 -11.596 1.079 -0.302 1.00 0.00 H new ATOM 0 HG LEU A 13 -12.271 3.293 -0.015 1.00 0.00 H new ATOM 0 HD11 LEU A 13 -12.541 3.618 2.408 1.00 0.00 H new ATOM 0 HD12 LEU A 13 -12.844 1.933 1.920 1.00 0.00 H new ATOM 0 HD13 LEU A 13 -11.309 2.369 2.706 1.00 0.00 H new ATOM 0 HD21 LEU A 13 -10.948 5.012 1.169 1.00 0.00 H new ATOM 0 HD22 LEU A 13 -9.633 3.833 1.391 1.00 0.00 H new ATOM 0 HD23 LEU A 13 -10.085 4.365 -0.247 1.00 0.00 H new ATOM 251 N SER A 14 -9.782 1.573 3.341 1.00 0.00 N ATOM 252 CA SER A 14 -9.276 2.342 4.461 1.00 0.00 C ATOM 253 C SER A 14 -7.980 1.743 4.956 1.00 0.00 C ATOM 254 O SER A 14 -7.018 2.455 5.220 1.00 0.00 O ATOM 255 CB SER A 14 -10.293 2.402 5.599 1.00 0.00 C ATOM 256 OG SER A 14 -10.391 3.711 6.132 1.00 0.00 O ATOM 0 H SER A 14 -10.492 0.881 3.582 1.00 0.00 H new ATOM 0 HA SER A 14 -9.096 3.360 4.117 1.00 0.00 H new ATOM 0 HB2 SER A 14 -11.269 2.081 5.235 1.00 0.00 H new ATOM 0 HB3 SER A 14 -10.002 1.707 6.387 1.00 0.00 H new ATOM 0 HG SER A 14 -11.050 3.720 6.857 1.00 0.00 H new ATOM 262 N LEU A 15 -7.969 0.429 5.080 1.00 0.00 N ATOM 263 CA LEU A 15 -6.802 -0.284 5.533 1.00 0.00 C ATOM 264 C LEU A 15 -5.853 -0.555 4.390 1.00 0.00 C ATOM 265 O LEU A 15 -4.702 -0.124 4.414 1.00 0.00 O ATOM 266 CB LEU A 15 -7.235 -1.585 6.188 1.00 0.00 C ATOM 267 CG LEU A 15 -8.271 -1.412 7.287 1.00 0.00 C ATOM 268 CD1 LEU A 15 -8.019 -0.133 8.070 1.00 0.00 C ATOM 269 CD2 LEU A 15 -9.640 -1.382 6.660 1.00 0.00 C ATOM 0 H LEU A 15 -8.769 -0.167 4.869 1.00 0.00 H new ATOM 0 HA LEU A 15 -6.272 0.330 6.261 1.00 0.00 H new ATOM 0 HB2 LEU A 15 -7.640 -2.247 5.423 1.00 0.00 H new ATOM 0 HB3 LEU A 15 -6.357 -2.079 6.605 1.00 0.00 H new ATOM 0 HG LEU A 15 -8.202 -2.247 7.985 1.00 0.00 H new ATOM 0 HD11 LEU A 15 -8.772 -0.030 8.851 1.00 0.00 H new ATOM 0 HD12 LEU A 15 -7.029 -0.173 8.524 1.00 0.00 H new ATOM 0 HD13 LEU A 15 -8.075 0.723 7.397 1.00 0.00 H new ATOM 0 HD21 LEU A 15 -10.394 -1.258 7.438 1.00 0.00 H new ATOM 0 HD22 LEU A 15 -9.701 -0.549 5.960 1.00 0.00 H new ATOM 0 HD23 LEU A 15 -9.817 -2.317 6.128 1.00 0.00 H new ATOM 281 N ARG A 16 -6.340 -1.260 3.384 1.00 0.00 N ATOM 282 CA ARG A 16 -5.511 -1.579 2.220 1.00 0.00 C ATOM 283 C ARG A 16 -4.746 -0.354 1.755 1.00 0.00 C ATOM 284 O ARG A 16 -3.632 -0.449 1.253 1.00 0.00 O ATOM 285 CB ARG A 16 -6.357 -2.126 1.073 1.00 0.00 C ATOM 286 CG ARG A 16 -6.669 -3.609 1.184 1.00 0.00 C ATOM 287 CD ARG A 16 -5.415 -4.431 1.433 1.00 0.00 C ATOM 288 NE ARG A 16 -5.643 -5.858 1.212 1.00 0.00 N ATOM 289 CZ ARG A 16 -4.853 -6.817 1.688 1.00 0.00 C ATOM 290 NH1 ARG A 16 -3.783 -6.508 2.411 1.00 0.00 N ATOM 291 NH2 ARG A 16 -5.134 -8.089 1.441 1.00 0.00 N ATOM 0 H ARG A 16 -7.293 -1.622 3.343 1.00 0.00 H new ATOM 0 HA ARG A 16 -4.801 -2.348 2.523 1.00 0.00 H new ATOM 0 HB2 ARG A 16 -7.294 -1.571 1.030 1.00 0.00 H new ATOM 0 HB3 ARG A 16 -5.836 -1.945 0.133 1.00 0.00 H new ATOM 0 HG2 ARG A 16 -7.378 -3.772 1.996 1.00 0.00 H new ATOM 0 HG3 ARG A 16 -7.151 -3.949 0.267 1.00 0.00 H new ATOM 0 HD2 ARG A 16 -4.618 -4.085 0.775 1.00 0.00 H new ATOM 0 HD3 ARG A 16 -5.075 -4.272 2.456 1.00 0.00 H new ATOM 0 HE ARG A 16 -6.455 -6.135 0.661 1.00 0.00 H new ATOM 0 HH11 ARG A 16 -3.563 -5.531 2.604 1.00 0.00 H new ATOM 0 HH12 ARG A 16 -3.181 -7.248 2.773 1.00 0.00 H new ATOM 0 HH21 ARG A 16 -5.955 -8.332 0.887 1.00 0.00 H new ATOM 0 HH22 ARG A 16 -4.529 -8.825 1.805 1.00 0.00 H new ATOM 305 N ASN A 17 -5.363 0.790 1.947 1.00 0.00 N ATOM 306 CA ASN A 17 -4.784 2.061 1.577 1.00 0.00 C ATOM 307 C ASN A 17 -3.440 2.274 2.268 1.00 0.00 C ATOM 308 O ASN A 17 -2.390 2.105 1.648 1.00 0.00 O ATOM 309 CB ASN A 17 -5.765 3.155 1.952 1.00 0.00 C ATOM 310 CG ASN A 17 -6.429 3.789 0.757 1.00 0.00 C ATOM 311 OD1 ASN A 17 -6.187 3.405 -0.387 1.00 0.00 O ATOM 312 ND2 ASN A 17 -7.277 4.768 1.023 1.00 0.00 N ATOM 0 H ASN A 17 -6.289 0.865 2.368 1.00 0.00 H new ATOM 0 HA ASN A 17 -4.597 2.082 0.503 1.00 0.00 H new ATOM 0 HB2 ASN A 17 -6.530 2.739 2.607 1.00 0.00 H new ATOM 0 HB3 ASN A 17 -5.242 3.924 2.520 1.00 0.00 H new ATOM 0 HD21 ASN A 17 -7.764 5.241 0.262 1.00 0.00 H new ATOM 0 HD22 ASN A 17 -7.444 5.050 1.989 1.00 0.00 H new ATOM 319 N PRO A 18 -3.441 2.645 3.566 1.00 0.00 N ATOM 320 CA PRO A 18 -2.226 2.867 4.310 1.00 0.00 C ATOM 321 C PRO A 18 -1.287 1.690 4.215 1.00 0.00 C ATOM 322 O PRO A 18 -0.082 1.818 4.419 1.00 0.00 O ATOM 323 CB PRO A 18 -2.681 3.059 5.758 1.00 0.00 C ATOM 324 CG PRO A 18 -4.075 2.577 5.770 1.00 0.00 C ATOM 325 CD PRO A 18 -4.597 2.879 4.406 1.00 0.00 C ATOM 0 HA PRO A 18 -1.677 3.724 3.920 1.00 0.00 H new ATOM 0 HB2 PRO A 18 -2.058 2.491 6.449 1.00 0.00 H new ATOM 0 HB3 PRO A 18 -2.619 4.105 6.059 1.00 0.00 H new ATOM 0 HG2 PRO A 18 -4.122 1.509 5.984 1.00 0.00 H new ATOM 0 HG3 PRO A 18 -4.661 3.082 6.538 1.00 0.00 H new ATOM 0 HD2 PRO A 18 -5.431 2.230 4.138 1.00 0.00 H new ATOM 0 HD3 PRO A 18 -4.954 3.906 4.327 1.00 0.00 H new ATOM 333 N ILE A 19 -1.863 0.536 3.912 1.00 0.00 N ATOM 334 CA ILE A 19 -1.077 -0.697 3.803 1.00 0.00 C ATOM 335 C ILE A 19 -0.268 -0.725 2.514 1.00 0.00 C ATOM 336 O ILE A 19 0.837 -1.263 2.462 1.00 0.00 O ATOM 337 CB ILE A 19 -1.964 -1.954 3.887 1.00 0.00 C ATOM 338 CG1 ILE A 19 -2.699 -1.980 5.230 1.00 0.00 C ATOM 339 CG2 ILE A 19 -1.135 -3.223 3.701 1.00 0.00 C ATOM 340 CD1 ILE A 19 -3.428 -3.279 5.507 1.00 0.00 C ATOM 0 H ILE A 19 -2.861 0.421 3.738 1.00 0.00 H new ATOM 0 HA ILE A 19 -0.392 -0.705 4.651 1.00 0.00 H new ATOM 0 HB ILE A 19 -2.698 -1.917 3.082 1.00 0.00 H new ATOM 0 HG12 ILE A 19 -1.980 -1.801 6.030 1.00 0.00 H new ATOM 0 HG13 ILE A 19 -3.416 -1.160 5.256 1.00 0.00 H new ATOM 0 HG21 ILE A 19 -1.786 -4.095 3.765 1.00 0.00 H new ATOM 0 HG22 ILE A 19 -0.651 -3.202 2.724 1.00 0.00 H new ATOM 0 HG23 ILE A 19 -0.376 -3.279 4.481 1.00 0.00 H new ATOM 0 HD11 ILE A 19 -3.923 -3.219 6.476 1.00 0.00 H new ATOM 0 HD12 ILE A 19 -4.172 -3.452 4.729 1.00 0.00 H new ATOM 0 HD13 ILE A 19 -2.714 -4.102 5.515 1.00 0.00 H new ATOM 352 N LEU A 20 -0.811 -0.114 1.487 1.00 0.00 N ATOM 353 CA LEU A 20 -0.126 -0.042 0.205 1.00 0.00 C ATOM 354 C LEU A 20 0.961 0.999 0.315 1.00 0.00 C ATOM 355 O LEU A 20 2.078 0.837 -0.169 1.00 0.00 O ATOM 356 CB LEU A 20 -1.084 0.304 -0.941 1.00 0.00 C ATOM 357 CG LEU A 20 -2.301 -0.613 -1.097 1.00 0.00 C ATOM 358 CD1 LEU A 20 -2.622 -0.827 -2.567 1.00 0.00 C ATOM 359 CD2 LEU A 20 -2.077 -1.951 -0.401 1.00 0.00 C ATOM 0 H LEU A 20 -1.723 0.342 1.508 1.00 0.00 H new ATOM 0 HA LEU A 20 0.297 -1.019 -0.028 1.00 0.00 H new ATOM 0 HB2 LEU A 20 -1.439 1.324 -0.796 1.00 0.00 H new ATOM 0 HB3 LEU A 20 -0.522 0.291 -1.875 1.00 0.00 H new ATOM 0 HG LEU A 20 -3.151 -0.124 -0.621 1.00 0.00 H new ATOM 0 HD11 LEU A 20 -3.489 -1.481 -2.659 1.00 0.00 H new ATOM 0 HD12 LEU A 20 -2.840 0.133 -3.035 1.00 0.00 H new ATOM 0 HD13 LEU A 20 -1.767 -1.287 -3.063 1.00 0.00 H new ATOM 0 HD21 LEU A 20 -2.958 -2.580 -0.529 1.00 0.00 H new ATOM 0 HD22 LEU A 20 -1.210 -2.447 -0.837 1.00 0.00 H new ATOM 0 HD23 LEU A 20 -1.903 -1.784 0.662 1.00 0.00 H new ATOM 371 N VAL A 21 0.645 2.044 1.026 1.00 0.00 N ATOM 372 CA VAL A 21 1.587 3.070 1.289 1.00 0.00 C ATOM 373 C VAL A 21 2.708 2.479 2.112 1.00 0.00 C ATOM 374 O VAL A 21 3.887 2.562 1.787 1.00 0.00 O ATOM 375 CB VAL A 21 0.909 4.106 2.143 1.00 0.00 C ATOM 376 CG1 VAL A 21 1.930 4.825 2.982 1.00 0.00 C ATOM 377 CG2 VAL A 21 0.061 5.026 1.296 1.00 0.00 C ATOM 0 H VAL A 21 -0.276 2.200 1.436 1.00 0.00 H new ATOM 0 HA VAL A 21 1.962 3.498 0.359 1.00 0.00 H new ATOM 0 HB VAL A 21 0.220 3.623 2.835 1.00 0.00 H new ATOM 0 HG11 VAL A 21 1.432 5.574 3.598 1.00 0.00 H new ATOM 0 HG12 VAL A 21 2.443 4.109 3.624 1.00 0.00 H new ATOM 0 HG13 VAL A 21 2.656 5.314 2.332 1.00 0.00 H new ATOM 0 HG21 VAL A 21 -0.420 5.767 1.934 1.00 0.00 H new ATOM 0 HG22 VAL A 21 0.692 5.531 0.564 1.00 0.00 H new ATOM 0 HG23 VAL A 21 -0.701 4.444 0.778 1.00 0.00 H new ATOM 387 N PHE A 22 2.280 1.849 3.191 1.00 0.00 N ATOM 388 CA PHE A 22 3.156 1.199 4.118 1.00 0.00 C ATOM 389 C PHE A 22 4.075 0.249 3.385 1.00 0.00 C ATOM 390 O PHE A 22 5.177 -0.042 3.841 1.00 0.00 O ATOM 391 CB PHE A 22 2.289 0.446 5.097 1.00 0.00 C ATOM 392 CG PHE A 22 2.801 -0.888 5.346 1.00 0.00 C ATOM 393 CD1 PHE A 22 3.962 -1.049 6.034 1.00 0.00 C ATOM 394 CD2 PHE A 22 2.139 -1.961 4.846 1.00 0.00 C ATOM 395 CE1 PHE A 22 4.474 -2.299 6.238 1.00 0.00 C ATOM 396 CE2 PHE A 22 2.629 -3.225 5.029 1.00 0.00 C ATOM 397 CZ PHE A 22 3.805 -3.400 5.732 1.00 0.00 C ATOM 0 H PHE A 22 1.294 1.780 3.442 1.00 0.00 H new ATOM 0 HA PHE A 22 3.780 1.925 4.640 1.00 0.00 H new ATOM 0 HB2 PHE A 22 2.236 0.997 6.036 1.00 0.00 H new ATOM 0 HB3 PHE A 22 1.273 0.380 4.708 1.00 0.00 H new ATOM 0 HD1 PHE A 22 4.482 -0.185 6.421 1.00 0.00 H new ATOM 0 HD2 PHE A 22 1.219 -1.816 4.300 1.00 0.00 H new ATOM 0 HE1 PHE A 22 5.394 -2.427 6.790 1.00 0.00 H new ATOM 0 HE2 PHE A 22 2.102 -4.078 4.628 1.00 0.00 H new ATOM 0 HZ PHE A 22 4.201 -4.393 5.886 1.00 0.00 H new ATOM 407 N LEU A 23 3.620 -0.229 2.240 1.00 0.00 N ATOM 408 CA LEU A 23 4.431 -1.143 1.462 1.00 0.00 C ATOM 409 C LEU A 23 5.157 -0.376 0.358 1.00 0.00 C ATOM 410 O LEU A 23 6.076 -0.894 -0.278 1.00 0.00 O ATOM 411 CB LEU A 23 3.558 -2.277 0.909 1.00 0.00 C ATOM 412 CG LEU A 23 3.432 -2.310 -0.600 1.00 0.00 C ATOM 413 CD1 LEU A 23 3.332 -3.735 -1.122 1.00 0.00 C ATOM 414 CD2 LEU A 23 2.235 -1.498 -0.984 1.00 0.00 C ATOM 0 H LEU A 23 2.711 -0.004 1.836 1.00 0.00 H new ATOM 0 HA LEU A 23 5.190 -1.601 2.096 1.00 0.00 H new ATOM 0 HB2 LEU A 23 3.969 -3.229 1.245 1.00 0.00 H new ATOM 0 HB3 LEU A 23 2.561 -2.191 1.340 1.00 0.00 H new ATOM 0 HG LEU A 23 4.327 -1.884 -1.053 1.00 0.00 H new ATOM 0 HD11 LEU A 23 3.243 -3.719 -2.208 1.00 0.00 H new ATOM 0 HD12 LEU A 23 4.227 -4.290 -0.839 1.00 0.00 H new ATOM 0 HD13 LEU A 23 2.455 -4.219 -0.693 1.00 0.00 H new ATOM 0 HD21 LEU A 23 2.122 -1.506 -2.068 1.00 0.00 H new ATOM 0 HD22 LEU A 23 1.344 -1.924 -0.523 1.00 0.00 H new ATOM 0 HD23 LEU A 23 2.366 -0.472 -0.641 1.00 0.00 H new ATOM 426 N LYS A 24 4.759 0.878 0.170 1.00 0.00 N ATOM 427 CA LYS A 24 5.340 1.746 -0.782 1.00 0.00 C ATOM 428 C LYS A 24 6.597 2.325 -0.164 1.00 0.00 C ATOM 429 O LYS A 24 7.638 2.443 -0.807 1.00 0.00 O ATOM 430 CB LYS A 24 4.299 2.830 -1.079 1.00 0.00 C ATOM 431 CG LYS A 24 4.827 4.233 -0.994 1.00 0.00 C ATOM 432 CD LYS A 24 4.406 4.886 0.306 1.00 0.00 C ATOM 433 CE LYS A 24 5.458 5.860 0.812 1.00 0.00 C ATOM 434 NZ LYS A 24 4.984 6.623 1.999 1.00 0.00 N ATOM 0 H LYS A 24 4.002 1.306 0.702 1.00 0.00 H new ATOM 0 HA LYS A 24 5.614 1.248 -1.712 1.00 0.00 H new ATOM 0 HB2 LYS A 24 3.896 2.666 -2.078 1.00 0.00 H new ATOM 0 HB3 LYS A 24 3.470 2.723 -0.379 1.00 0.00 H new ATOM 0 HG2 LYS A 24 5.915 4.222 -1.066 1.00 0.00 H new ATOM 0 HG3 LYS A 24 4.458 4.818 -1.837 1.00 0.00 H new ATOM 0 HD2 LYS A 24 3.463 5.412 0.160 1.00 0.00 H new ATOM 0 HD3 LYS A 24 4.229 4.118 1.059 1.00 0.00 H new ATOM 0 HE2 LYS A 24 6.365 5.313 1.071 1.00 0.00 H new ATOM 0 HE3 LYS A 24 5.722 6.555 0.015 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 5.758 7.213 2.364 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 4.185 7.230 1.725 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 4.677 5.959 2.738 1.00 0.00 H new ATOM 448 N THR A 25 6.465 2.672 1.111 1.00 0.00 N ATOM 449 CA THR A 25 7.552 3.237 1.881 1.00 0.00 C ATOM 450 C THR A 25 8.609 2.184 2.170 1.00 0.00 C ATOM 451 O THR A 25 9.796 2.422 1.972 1.00 0.00 O ATOM 452 CB THR A 25 7.029 3.833 3.189 1.00 0.00 C ATOM 453 OG1 THR A 25 8.093 4.358 3.961 1.00 0.00 O ATOM 454 CG2 THR A 25 6.286 2.832 4.049 1.00 0.00 C ATOM 0 H THR A 25 5.597 2.567 1.636 1.00 0.00 H new ATOM 0 HA THR A 25 8.008 4.033 1.292 1.00 0.00 H new ATOM 0 HB THR A 25 6.333 4.617 2.891 1.00 0.00 H new ATOM 0 HG1 THR A 25 7.738 4.736 4.793 1.00 0.00 H new ATOM 0 HG21 THR A 25 5.942 3.320 4.961 1.00 0.00 H new ATOM 0 HG22 THR A 25 5.428 2.446 3.499 1.00 0.00 H new ATOM 0 HG23 THR A 25 6.952 2.009 4.307 1.00 0.00 H new ATOM 462 N ARG A 26 8.187 1.004 2.617 1.00 0.00 N ATOM 463 CA ARG A 26 9.134 -0.063 2.893 1.00 0.00 C ATOM 464 C ARG A 26 10.025 -0.284 1.678 1.00 0.00 C ATOM 465 O ARG A 26 11.233 -0.469 1.790 1.00 0.00 O ATOM 466 CB ARG A 26 8.372 -1.340 3.209 1.00 0.00 C ATOM 467 CG ARG A 26 7.760 -1.366 4.601 1.00 0.00 C ATOM 468 CD ARG A 26 8.717 -0.831 5.652 1.00 0.00 C ATOM 469 NE ARG A 26 8.342 -1.246 7.002 1.00 0.00 N ATOM 470 CZ ARG A 26 7.353 -0.693 7.699 1.00 0.00 C ATOM 471 NH1 ARG A 26 6.638 0.298 7.181 1.00 0.00 N ATOM 472 NH2 ARG A 26 7.077 -1.132 8.919 1.00 0.00 N ATOM 0 H ARG A 26 7.210 0.768 2.792 1.00 0.00 H new ATOM 0 HA ARG A 26 9.755 0.211 3.746 1.00 0.00 H new ATOM 0 HB2 ARG A 26 7.579 -1.470 2.472 1.00 0.00 H new ATOM 0 HB3 ARG A 26 9.047 -2.189 3.104 1.00 0.00 H new ATOM 0 HG2 ARG A 26 6.846 -0.772 4.607 1.00 0.00 H new ATOM 0 HG3 ARG A 26 7.478 -2.388 4.854 1.00 0.00 H new ATOM 0 HD2 ARG A 26 9.726 -1.180 5.433 1.00 0.00 H new ATOM 0 HD3 ARG A 26 8.738 0.258 5.601 1.00 0.00 H new ATOM 0 HE ARG A 26 8.869 -2.004 7.435 1.00 0.00 H new ATOM 0 HH11 ARG A 26 6.845 0.640 6.243 1.00 0.00 H new ATOM 0 HH12 ARG A 26 5.881 0.717 7.721 1.00 0.00 H new ATOM 0 HH21 ARG A 26 7.623 -1.893 9.323 1.00 0.00 H new ATOM 0 HH22 ARG A 26 6.319 -0.708 9.454 1.00 0.00 H new ATOM 486 N VAL A 27 9.390 -0.231 0.521 1.00 0.00 N ATOM 487 CA VAL A 27 10.035 -0.398 -0.765 1.00 0.00 C ATOM 488 C VAL A 27 10.830 0.853 -1.137 1.00 0.00 C ATOM 489 O VAL A 27 11.731 0.810 -1.970 1.00 0.00 O ATOM 490 CB VAL A 27 8.941 -0.637 -1.816 1.00 0.00 C ATOM 491 CG1 VAL A 27 9.304 -0.015 -3.144 1.00 0.00 C ATOM 492 CG2 VAL A 27 8.651 -2.121 -1.958 1.00 0.00 C ATOM 0 H VAL A 27 8.386 -0.066 0.450 1.00 0.00 H new ATOM 0 HA VAL A 27 10.725 -1.241 -0.722 1.00 0.00 H new ATOM 0 HB VAL A 27 8.030 -0.147 -1.471 1.00 0.00 H new ATOM 0 HG11 VAL A 27 8.508 -0.204 -3.864 1.00 0.00 H new ATOM 0 HG12 VAL A 27 9.433 1.060 -3.019 1.00 0.00 H new ATOM 0 HG13 VAL A 27 10.234 -0.452 -3.509 1.00 0.00 H new ATOM 0 HG21 VAL A 27 7.873 -2.270 -2.707 1.00 0.00 H new ATOM 0 HG22 VAL A 27 9.558 -2.641 -2.268 1.00 0.00 H new ATOM 0 HG23 VAL A 27 8.314 -2.519 -1.001 1.00 0.00 H new ATOM 502 N LEU A 28 10.465 1.957 -0.505 1.00 0.00 N ATOM 503 CA LEU A 28 11.072 3.243 -0.716 1.00 0.00 C ATOM 504 C LEU A 28 12.332 3.334 0.105 1.00 0.00 C ATOM 505 O LEU A 28 13.402 3.664 -0.393 1.00 0.00 O ATOM 506 CB LEU A 28 10.049 4.324 -0.327 1.00 0.00 C ATOM 507 CG LEU A 28 10.268 5.045 1.008 1.00 0.00 C ATOM 508 CD1 LEU A 28 11.606 5.766 1.035 1.00 0.00 C ATOM 509 CD2 LEU A 28 9.135 6.028 1.278 1.00 0.00 C ATOM 0 H LEU A 28 9.716 1.974 0.187 1.00 0.00 H new ATOM 0 HA LEU A 28 11.349 3.388 -1.760 1.00 0.00 H new ATOM 0 HB2 LEU A 28 10.032 5.074 -1.118 1.00 0.00 H new ATOM 0 HB3 LEU A 28 9.062 3.863 -0.304 1.00 0.00 H new ATOM 0 HG LEU A 28 10.275 4.290 1.794 1.00 0.00 H new ATOM 0 HD11 LEU A 28 11.730 6.267 1.995 1.00 0.00 H new ATOM 0 HD12 LEU A 28 12.411 5.044 0.895 1.00 0.00 H new ATOM 0 HD13 LEU A 28 11.638 6.504 0.234 1.00 0.00 H new ATOM 0 HD21 LEU A 28 9.308 6.530 2.230 1.00 0.00 H new ATOM 0 HD22 LEU A 28 9.097 6.768 0.479 1.00 0.00 H new ATOM 0 HD23 LEU A 28 8.188 5.490 1.319 1.00 0.00 H new ATOM 521 N LYS A 29 12.180 2.992 1.365 1.00 0.00 N ATOM 522 CA LYS A 29 13.288 2.988 2.302 1.00 0.00 C ATOM 523 C LYS A 29 14.251 1.894 1.914 1.00 0.00 C ATOM 524 O LYS A 29 15.448 1.960 2.187 1.00 0.00 O ATOM 525 CB LYS A 29 12.797 2.811 3.747 1.00 0.00 C ATOM 526 CG LYS A 29 12.360 1.395 4.094 1.00 0.00 C ATOM 527 CD LYS A 29 12.054 1.256 5.578 1.00 0.00 C ATOM 528 CE LYS A 29 12.697 0.009 6.166 1.00 0.00 C ATOM 529 NZ LYS A 29 11.904 -0.543 7.298 1.00 0.00 N ATOM 0 H LYS A 29 11.288 2.709 1.771 1.00 0.00 H new ATOM 0 HA LYS A 29 13.799 3.950 2.259 1.00 0.00 H new ATOM 0 HB2 LYS A 29 13.594 3.109 4.428 1.00 0.00 H new ATOM 0 HB3 LYS A 29 11.961 3.489 3.919 1.00 0.00 H new ATOM 0 HG2 LYS A 29 11.476 1.133 3.513 1.00 0.00 H new ATOM 0 HG3 LYS A 29 13.145 0.692 3.815 1.00 0.00 H new ATOM 0 HD2 LYS A 29 12.414 2.137 6.109 1.00 0.00 H new ATOM 0 HD3 LYS A 29 10.975 1.214 5.726 1.00 0.00 H new ATOM 0 HE2 LYS A 29 12.797 -0.749 5.389 1.00 0.00 H new ATOM 0 HE3 LYS A 29 13.704 0.247 6.510 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 12.047 -1.572 7.353 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 12.215 -0.102 8.187 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 10.895 -0.342 7.146 1.00 0.00 H new ATOM 543 N ARG A 30 13.709 0.914 1.218 1.00 0.00 N ATOM 544 CA ARG A 30 14.469 -0.189 0.711 1.00 0.00 C ATOM 545 C ARG A 30 15.165 0.268 -0.547 1.00 0.00 C ATOM 546 O ARG A 30 16.271 -0.159 -0.860 1.00 0.00 O ATOM 547 CB ARG A 30 13.523 -1.333 0.426 1.00 0.00 C ATOM 548 CG ARG A 30 13.271 -2.195 1.636 1.00 0.00 C ATOM 549 CD ARG A 30 13.859 -3.588 1.479 1.00 0.00 C ATOM 550 NE ARG A 30 13.069 -4.419 0.573 1.00 0.00 N ATOM 551 CZ ARG A 30 13.152 -5.747 0.525 1.00 0.00 C ATOM 552 NH1 ARG A 30 13.985 -6.397 1.327 1.00 0.00 N ATOM 553 NH2 ARG A 30 12.397 -6.426 -0.328 1.00 0.00 N ATOM 0 H ARG A 30 12.716 0.870 0.991 1.00 0.00 H new ATOM 0 HA ARG A 30 15.216 -0.529 1.429 1.00 0.00 H new ATOM 0 HB2 ARG A 30 12.575 -0.934 0.066 1.00 0.00 H new ATOM 0 HB3 ARG A 30 13.934 -1.948 -0.374 1.00 0.00 H new ATOM 0 HG2 ARG A 30 13.701 -1.718 2.516 1.00 0.00 H new ATOM 0 HG3 ARG A 30 12.197 -2.273 1.808 1.00 0.00 H new ATOM 0 HD2 ARG A 30 14.879 -3.510 1.102 1.00 0.00 H new ATOM 0 HD3 ARG A 30 13.916 -4.069 2.455 1.00 0.00 H new ATOM 0 HE ARG A 30 12.416 -3.955 -0.059 1.00 0.00 H new ATOM 0 HH11 ARG A 30 14.567 -5.879 1.986 1.00 0.00 H new ATOM 0 HH12 ARG A 30 14.044 -7.414 1.285 1.00 0.00 H new ATOM 0 HH21 ARG A 30 11.754 -5.931 -0.946 1.00 0.00 H new ATOM 0 HH22 ARG A 30 12.459 -7.443 -0.366 1.00 0.00 H new ATOM 567 N TRP A 31 14.498 1.194 -1.224 1.00 0.00 N ATOM 568 CA TRP A 31 14.972 1.814 -2.400 1.00 0.00 C ATOM 569 C TRP A 31 16.085 2.748 -2.006 1.00 0.00 C ATOM 570 O TRP A 31 17.142 2.776 -2.630 1.00 0.00 O ATOM 571 CB TRP A 31 13.818 2.555 -3.010 1.00 0.00 C ATOM 572 CG TRP A 31 13.562 2.090 -4.349 1.00 0.00 C ATOM 573 CD1 TRP A 31 12.702 1.163 -4.715 1.00 0.00 C ATOM 574 CD2 TRP A 31 14.233 2.509 -5.474 1.00 0.00 C ATOM 575 NE1 TRP A 31 12.765 0.977 -6.064 1.00 0.00 N ATOM 576 CE2 TRP A 31 13.721 1.817 -6.559 1.00 0.00 C ATOM 577 CE3 TRP A 31 15.214 3.425 -5.631 1.00 0.00 C ATOM 578 CZ2 TRP A 31 14.179 2.022 -7.839 1.00 0.00 C ATOM 579 CZ3 TRP A 31 15.704 3.659 -6.903 1.00 0.00 C ATOM 580 CH2 TRP A 31 15.179 2.955 -8.006 1.00 0.00 C ATOM 0 H TRP A 31 13.578 1.529 -0.937 1.00 0.00 H new ATOM 0 HA TRP A 31 15.358 1.101 -3.128 1.00 0.00 H new ATOM 0 HB2 TRP A 31 12.927 2.419 -2.396 1.00 0.00 H new ATOM 0 HB3 TRP A 31 14.034 3.623 -3.026 1.00 0.00 H new ATOM 0 HD1 TRP A 31 12.044 0.629 -4.046 1.00 0.00 H new ATOM 0 HE1 TRP A 31 12.198 0.326 -6.607 1.00 0.00 H new ATOM 0 HE3 TRP A 31 15.607 3.963 -4.781 1.00 0.00 H new ATOM 0 HZ2 TRP A 31 13.773 1.475 -8.677 1.00 0.00 H new ATOM 0 HZ3 TRP A 31 16.491 4.383 -7.052 1.00 0.00 H new ATOM 0 HH2 TRP A 31 15.566 3.150 -8.995 1.00 0.00 H new ATOM 591 N ARG A 32 15.863 3.468 -0.897 1.00 0.00 N ATOM 592 CA ARG A 32 16.869 4.347 -0.365 1.00 0.00 C ATOM 593 C ARG A 32 18.092 3.521 -0.042 1.00 0.00 C ATOM 594 O ARG A 32 19.202 3.783 -0.492 1.00 0.00 O ATOM 595 CB ARG A 32 16.319 4.935 0.900 1.00 0.00 C ATOM 596 CG ARG A 32 15.140 5.843 0.658 1.00 0.00 C ATOM 597 CD ARG A 32 14.575 6.356 1.960 1.00 0.00 C ATOM 598 NE ARG A 32 15.458 7.326 2.601 1.00 0.00 N ATOM 599 CZ ARG A 32 15.061 8.180 3.543 1.00 0.00 C ATOM 600 NH1 ARG A 32 13.800 8.183 3.957 1.00 0.00 N ATOM 601 NH2 ARG A 32 15.927 9.033 4.072 1.00 0.00 N ATOM 0 H ARG A 32 14.993 3.447 -0.365 1.00 0.00 H new ATOM 0 HA ARG A 32 17.133 5.134 -1.071 1.00 0.00 H new ATOM 0 HB2 ARG A 32 16.019 4.129 1.570 1.00 0.00 H new ATOM 0 HB3 ARG A 32 17.105 5.495 1.407 1.00 0.00 H new ATOM 0 HG2 ARG A 32 15.446 6.683 0.034 1.00 0.00 H new ATOM 0 HG3 ARG A 32 14.368 5.303 0.110 1.00 0.00 H new ATOM 0 HD2 ARG A 32 13.604 6.817 1.776 1.00 0.00 H new ATOM 0 HD3 ARG A 32 14.407 5.518 2.636 1.00 0.00 H new ATOM 0 HE ARG A 32 16.435 7.351 2.311 1.00 0.00 H new ATOM 0 HH11 ARG A 32 13.129 7.529 3.554 1.00 0.00 H new ATOM 0 HH12 ARG A 32 13.502 8.839 4.679 1.00 0.00 H new ATOM 0 HH21 ARG A 32 16.897 9.035 3.758 1.00 0.00 H new ATOM 0 HH22 ARG A 32 15.623 9.687 4.793 1.00 0.00 H new ATOM 615 N LEU A 33 17.811 2.487 0.727 1.00 0.00 N ATOM 616 CA LEU A 33 18.749 1.503 1.174 1.00 0.00 C ATOM 617 C LEU A 33 19.433 0.853 0.012 1.00 0.00 C ATOM 618 O LEU A 33 20.640 0.624 0.005 1.00 0.00 O ATOM 619 CB LEU A 33 17.908 0.484 1.911 1.00 0.00 C ATOM 620 CG LEU A 33 17.616 0.804 3.363 1.00 0.00 C ATOM 621 CD1 LEU A 33 18.311 -0.175 4.296 1.00 0.00 C ATOM 622 CD2 LEU A 33 18.011 2.235 3.674 1.00 0.00 C ATOM 0 H LEU A 33 16.867 2.311 1.070 1.00 0.00 H new ATOM 0 HA LEU A 33 19.530 1.938 1.797 1.00 0.00 H new ATOM 0 HB2 LEU A 33 16.960 0.372 1.384 1.00 0.00 H new ATOM 0 HB3 LEU A 33 18.414 -0.480 1.865 1.00 0.00 H new ATOM 0 HG LEU A 33 16.544 0.700 3.527 1.00 0.00 H new ATOM 0 HD11 LEU A 33 18.081 0.082 5.330 1.00 0.00 H new ATOM 0 HD12 LEU A 33 17.962 -1.186 4.088 1.00 0.00 H new ATOM 0 HD13 LEU A 33 19.389 -0.124 4.140 1.00 0.00 H new ATOM 0 HD21 LEU A 33 17.796 2.453 4.720 1.00 0.00 H new ATOM 0 HD22 LEU A 33 19.077 2.367 3.487 1.00 0.00 H new ATOM 0 HD23 LEU A 33 17.444 2.915 3.038 1.00 0.00 H new ATOM 634 N PHE A 34 18.626 0.591 -0.972 1.00 0.00 N ATOM 635 CA PHE A 34 19.081 -0.020 -2.196 1.00 0.00 C ATOM 636 C PHE A 34 19.899 0.975 -2.955 1.00 0.00 C ATOM 637 O PHE A 34 20.746 0.638 -3.782 1.00 0.00 O ATOM 638 CB PHE A 34 17.895 -0.482 -2.999 1.00 0.00 C ATOM 639 CG PHE A 34 17.679 -1.923 -2.840 1.00 0.00 C ATOM 640 CD1 PHE A 34 17.904 -2.486 -1.616 1.00 0.00 C ATOM 641 CD2 PHE A 34 17.287 -2.707 -3.893 1.00 0.00 C ATOM 642 CE1 PHE A 34 17.743 -3.829 -1.426 1.00 0.00 C ATOM 643 CE2 PHE A 34 17.115 -4.057 -3.723 1.00 0.00 C ATOM 644 CZ PHE A 34 17.345 -4.629 -2.482 1.00 0.00 C ATOM 0 H PHE A 34 17.627 0.794 -0.953 1.00 0.00 H new ATOM 0 HA PHE A 34 19.701 -0.891 -1.982 1.00 0.00 H new ATOM 0 HB2 PHE A 34 17.004 0.060 -2.682 1.00 0.00 H new ATOM 0 HB3 PHE A 34 18.052 -0.249 -4.052 1.00 0.00 H new ATOM 0 HD1 PHE A 34 18.212 -1.863 -0.790 1.00 0.00 H new ATOM 0 HD2 PHE A 34 17.113 -2.260 -4.861 1.00 0.00 H new ATOM 0 HE1 PHE A 34 17.926 -4.265 -0.455 1.00 0.00 H new ATOM 0 HE2 PHE A 34 16.801 -4.672 -4.553 1.00 0.00 H new ATOM 0 HZ PHE A 34 17.214 -5.692 -2.340 1.00 0.00 H new ATOM 654 N SER A 35 19.638 2.216 -2.623 1.00 0.00 N ATOM 655 CA SER A 35 20.363 3.329 -3.246 1.00 0.00 C ATOM 656 C SER A 35 21.572 3.740 -2.408 1.00 0.00 C ATOM 657 O SER A 35 22.543 4.276 -2.942 1.00 0.00 O ATOM 658 CB SER A 35 19.468 4.546 -3.498 1.00 0.00 C ATOM 659 OG SER A 35 19.596 4.997 -4.835 1.00 0.00 O ATOM 0 H SER A 35 18.939 2.493 -1.934 1.00 0.00 H new ATOM 0 HA SER A 35 20.706 2.964 -4.214 1.00 0.00 H new ATOM 0 HB2 SER A 35 18.429 4.287 -3.295 1.00 0.00 H new ATOM 0 HB3 SER A 35 19.737 5.349 -2.811 1.00 0.00 H new ATOM 0 HG SER A 35 19.015 5.774 -4.975 1.00 0.00 H new ATOM 665 N LYS A 36 21.530 3.483 -1.098 1.00 0.00 N ATOM 666 CA LYS A 36 22.657 3.837 -0.237 1.00 0.00 C ATOM 667 C LYS A 36 23.724 2.767 -0.317 1.00 0.00 C ATOM 668 O LYS A 36 24.921 3.052 -0.346 1.00 0.00 O ATOM 669 CB LYS A 36 22.218 4.016 1.216 1.00 0.00 C ATOM 670 CG LYS A 36 20.983 4.873 1.384 1.00 0.00 C ATOM 671 CD LYS A 36 20.886 5.426 2.791 1.00 0.00 C ATOM 672 CE LYS A 36 20.419 4.350 3.753 1.00 0.00 C ATOM 673 NZ LYS A 36 21.176 4.380 5.034 1.00 0.00 N ATOM 0 H LYS A 36 20.745 3.041 -0.620 1.00 0.00 H new ATOM 0 HA LYS A 36 23.060 4.787 -0.589 1.00 0.00 H new ATOM 0 HB2 LYS A 36 22.029 3.035 1.651 1.00 0.00 H new ATOM 0 HB3 LYS A 36 23.037 4.462 1.780 1.00 0.00 H new ATOM 0 HG2 LYS A 36 21.008 5.695 0.669 1.00 0.00 H new ATOM 0 HG3 LYS A 36 20.094 4.282 1.161 1.00 0.00 H new ATOM 0 HD2 LYS A 36 21.857 5.807 3.106 1.00 0.00 H new ATOM 0 HD3 LYS A 36 20.192 6.266 2.811 1.00 0.00 H new ATOM 0 HE2 LYS A 36 19.356 4.482 3.957 1.00 0.00 H new ATOM 0 HE3 LYS A 36 20.535 3.372 3.286 1.00 0.00 H new ATOM 0 HZ1 LYS A 36 20.825 3.629 5.662 1.00 0.00 H new ATOM 0 HZ2 LYS A 36 22.187 4.228 4.843 1.00 0.00 H new ATOM 0 HZ3 LYS A 36 21.045 5.304 5.493 1.00 0.00 H new ATOM 687 N HIS A 37 23.263 1.536 -0.359 1.00 0.00 N ATOM 688 CA HIS A 37 24.148 0.383 -0.443 1.00 0.00 C ATOM 689 C HIS A 37 24.869 0.344 -1.788 1.00 0.00 C ATOM 690 O HIS A 37 26.047 -0.003 -1.862 1.00 0.00 O ATOM 691 CB HIS A 37 23.354 -0.908 -0.235 1.00 0.00 C ATOM 692 CG HIS A 37 23.733 -1.646 1.009 1.00 0.00 C ATOM 693 ND1 HIS A 37 24.270 -2.916 1.001 1.00 0.00 N ATOM 694 CD2 HIS A 37 23.649 -1.281 2.308 1.00 0.00 C ATOM 695 CE1 HIS A 37 24.498 -3.302 2.243 1.00 0.00 C ATOM 696 NE2 HIS A 37 24.131 -2.327 3.056 1.00 0.00 N ATOM 0 H HIS A 37 22.271 1.301 -0.336 1.00 0.00 H new ATOM 0 HA HIS A 37 24.897 0.472 0.344 1.00 0.00 H new ATOM 0 HB2 HIS A 37 22.291 -0.670 -0.197 1.00 0.00 H new ATOM 0 HB3 HIS A 37 23.504 -1.560 -1.095 1.00 0.00 H new ATOM 0 HD2 HIS A 37 23.273 -0.342 2.687 1.00 0.00 H new ATOM 0 HE1 HIS A 37 24.914 -4.253 2.543 1.00 0.00 H new ATOM 0 HE2 HIS A 37 24.195 -2.348 4.074 1.00 0.00 H new ATOM 705 N GLU A 38 24.146 0.699 -2.849 1.00 0.00 N ATOM 706 CA GLU A 38 24.700 0.709 -4.201 1.00 0.00 C ATOM 707 C GLU A 38 25.540 -0.538 -4.472 1.00 0.00 C ATOM 708 O GLU A 38 26.778 -0.461 -4.329 1.00 0.00 O ATOM 709 CB GLU A 38 25.539 1.970 -4.432 1.00 0.00 C ATOM 710 CG GLU A 38 26.531 2.266 -3.317 1.00 0.00 C ATOM 711 CD GLU A 38 27.411 3.462 -3.622 1.00 0.00 C ATOM 712 OE1 GLU A 38 26.889 4.464 -4.154 1.00 0.00 O ATOM 713 OE2 GLU A 38 28.624 3.397 -3.330 1.00 0.00 O ATOM 714 OXT GLU A 38 24.950 -1.581 -4.826 1.00 0.00 O ATOM 0 H GLU A 38 23.168 0.985 -2.797 1.00 0.00 H new ATOM 0 HA GLU A 38 23.862 0.709 -4.898 1.00 0.00 H new ATOM 0 HB2 GLU A 38 26.084 1.865 -5.370 1.00 0.00 H new ATOM 0 HB3 GLU A 38 24.870 2.823 -4.545 1.00 0.00 H new ATOM 0 HG2 GLU A 38 25.987 2.447 -2.390 1.00 0.00 H new ATOM 0 HG3 GLU A 38 27.159 1.390 -3.152 1.00 0.00 H new